Letter | Published:

Distribution of hydrogen bond angles in molecular crystals

Naturevolume 254page212 (1975) | Download Citation



THE structures of hydrogen-bonded molecular crystals have been studied extensively, and the resulting histograms of the distributions of the O–H ċ O bond angles θ show maxima at approximately 15° from the linear configuration1–3. At first sight this seems odd, because theoretically a linear hydrogen bond is stable4,5. Kroon and Kanters3 have indicated, however, that because the number of possible hydrogen bond configurations at any value of θ is proportional to sinθ, these histograms should not be interpreted to indicate that the configuration of θ = 15° is, energetically, the most stable. They applied the sinθ correction to the statistics of a series of 196 values of hydrogen bond angles in molecular crystals, and showed that the experimental distributions are not inconsistent with an assumed preference for linear hydrogen bonds.

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  1. 1

    Hamilton, W. C., and Ibers, J. A., in Hydrogen Bonding in Solids, 214 (Benjamin, New York, 1968).

  2. 2

    Ferraris, G., and Franchini-Angela, M., Acta crystallogr., B 28, 3572–3583 (1972).

  3. 3

    Kroon, J., and Kanters, J. A., Nature, 248, 667–669 (1974).

  4. 4

    Hankins, D., Moskowitz, J. W., and Stillinger, F. H., J. chem. Phys., 53, 4544–4554 (1971).

  5. 5

    Hasegawa, M., J. phys. Soc. Japan, 28, 266 (1970).

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  1. Department of Biophysics and Biochemistry, Faculty of Science, University of Tokyo, Hongo, Tokyo, 113, Japan



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